5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one

C35H35FN6O3 — CID 156829254

IUPAC5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5ccc6c(c5)CNC6=O)cc4n3CC3CC3)c(C)c12
InChIInChI=1S/C35H35FN6O3/c1-19-32(39-42-16-25(12-31(45-2)33(19)42)35(44)40-17-26(36)13-27(37)18-40)30-11-23-6-5-22(10-29(23)41(30)15-20-3-4-20)21-7-8-28-24(9-21)14-38-34(28)43/h5-12,16,20,26-27H,3-4,13-15,17-18,37H2,1-2H3,(H,38,43)/t26-,27-/m1/s1
InChIKeyMEBCNFOTLYYPPP-KAYWLYCHSA-N
MW606.70 g/mol
LogP5.10
Rot. Bonds6

About 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one

5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one (PubChem CID 156829254) has the molecular formula C35H35FN6O3 and a molecular weight of 606.70 g/mol. Its IUPAC name is 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one
PubChem CID156829254
Molecular FormulaC35H35FN6O3
Molecular Weight606.70 g/mol
Exact Mass606.28
IUPAC Name5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5ccc6c(c5)CNC6=O)cc4n3CC3CC3)c(C)c12
InChIInChI=1S/C35H35FN6O3/c1-19-32(39-42-16-25(12-31(45-2)33(19)42)35(44)40-17-26(36)13-27(37)18-40)30-11-23-6-5-22(10-29(23)41(30)15-20-3-4-20)21-7-8-28-24(9-21)14-38-34(28)43/h5-12,16,20,26-27H,3-4,13-15,17-18,37H2,1-2H3,(H,38,43)/t26-,27-/m1/s1
InChIKeyMEBCNFOTLYYPPP-KAYWLYCHSA-N
XLogP5.10
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one (CID 156829254) is 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5ccc6c(c5)CNC6=O)cc4n3CC3CC3)c(C)c12.
What is the InChIKey of 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is MEBCNFOTLYYPPP-KAYWLYCHSA-N. The full InChI is InChI=1S/C35H35FN6O3/c1-19-32(39-42-16-25(12-31(45-2)33(19)42)35(44)40-17-26(36)13-27(37)18-40)30-11-23-6-5-22(10-29(23)41(30)15-20-3-4-20)21-7-8-28-24(9-21)14-38-34(28)43/h5-12,16,20,26-27H,3-4,13-15,17-18,37H2,1-2H3,(H,38,43)/t26-,27-/m1/s1.
What are the key properties of 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one?
5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 606.70 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 156829254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).